ELECTRONIC-STRUCTURE STUDY OF THE REACTIVITY CENTERS IN TI8C12 CLUSTERS

Authors
SRINIVAS GN SRINIVAS H JEMMIS ED
Citation
Gn. Srinivas et al., ELECTRONIC-STRUCTURE STUDY OF THE REACTIVITY CENTERS IN TI8C12 CLUSTERS, Proceedings of the Indian Academy of Sciences. Chemical sciences, 106(2), 1994, pp. 169-181
Citations number
21
Categorie Soggetti
Chemistry
Journal title
Proceedings of the Indian Academy of Sciences. Chemical sciences → ACNP
ISSN journal
02534134
Volume
106
Issue
2
Year of publication
1994
Pages
169 - 181
Database
ISI
SICI code
0253-4134(1994)106:2<169:ESOTRC>2.0.ZU;2-6
Abstract
The reactivity centres of Ti8C12, for the three structures suggested i n conformity with experimental observations, are studied by extended H uckel theory, The C2 unit can complex with transition metal fragments such as Pt(PH3)2 with the unusual net result of transferring two elect rons to Ti8C12. The metal centre, Ti can accommodate extra two-electro n donors like CO. Model systems are used to explain the carbon and met al environment in Ti8C12.